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PrAs(HO3)2

Alexandria ALEX

Alex-ID: agm007482912 · 空间群: P-1 (#2)

基础信息

化学式
PrAs(HO3)2
Alex-ID
agm007482912
元素数
4
位点数
10
空间群
P-1 (#2)
晶系
triclinic
体积
107.04
ų
晶胞参数 a
4.5948
Å
晶胞参数 b
5.4209
Å
晶胞参数 c
4.9909
Å
α 角
95.17
°
β 角
113.07
°
γ 角
106.14
°

组成

元素组成(原子分数)
组成信息
化学式
PrAs(HO3)2
Pr
1.00 · 10.0%
As
1.00 · 10.0%
H
2.00 · 20.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.2819
eV/atom
形成能
-1.8207
eV/atom
校正后总能量
-63.8694
eV
原始总能量
-59.6557
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0364
eV
费米能级态密度
3.4590
总磁矩
2.0355
μB

其他信息

原型 ID

ABC2D6_229_spg12

分解产物

PrAs2(HO2)5 PrO9 PrAsO4 H2O

计算时间

2024-07-09 15:29:09.833230

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007482912).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm007482912
data_agm007482912
_cell_length_a     4.59484
_cell_length_b     5.42091
_cell_length_c     4.99087
_cell_angle_alpha  95.16631
_cell_angle_beta   113.07448
_cell_angle_gamma  106.13613
_cell_volume       107.04174
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  As1 As 0.00000 0.50000 0.00000 1.00000
  H1 H 0.47593 0.32145 0.14568 1.00000
  H2 H 0.52407 0.67855 0.85432 1.00000
  O1 O 0.22107 0.25403 0.02236 1.00000
  O2 O 0.84597 0.34967 0.25547 1.00000
  O3 O 0.63886 0.24142 0.69859 1.00000
  O4 O 0.15403 0.65033 0.74453 1.00000
  O5 O 0.36114 0.75858 0.30141 1.00000
  O6 O 0.77893 0.74597 0.97764 1.00000
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